CID 3013196

(4r)-n-(1,3-benzodioxol-5-ylmethyl)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H39N3O7S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC5=C(C=C4)OCO5)(C)C)O
InChI
InChI=1S/C34H39N3O7S/c1-21-9-8-10-22(2)30(21)42-18-28(38)36-25(15-23-11-6-5-7-12-23)29(39)33(41)37-19-45-34(3,4)31(37)32(40)35-17-24-13-14-26-27(16-24)44-20-43-26/h5-14,16,25,29,31,39H,15,17-20H2,1-4H3,(H,35,40)(H,36,38)/t25-,29-,31+/m0/s1
InChIKey
ULGZUXLPOGHOAP-ZITMISKDSA-N
Compound name
(4R)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.25085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.25813 249.8
[M+Na]+ 656.24007 249.2
[M-H]- 632.24357 260.9
[M+NH4]+ 651.28467 251.6
[M+K]+ 672.21401 249.4
[M+H-H2O]+ 616.24811 242.6
[M+HCOO]- 678.24905 256.6
[M+CH3COO]- 692.26470 266.8
[M+Na-2H]- 654.22552 243.4
[M]+ 633.25030 255.1
[M]- 633.25140 255.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.